hexadecyl 4-oxidanylidene-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate

Systemtic Name: hexadecyl 4-oxidanylidene-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate Openeye Name: hexadecyl 4-oxo-4-[[4-phenyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate CAS Name: 4-oxo-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]butanoic acid hexadecyl ester IUPAC Name: hexadecyl 4-oxo-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate Traditional Name: 4-keto-4-[[4-phenyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]butyric acid cetyl ester Formula: C33H46N4O3S MolecularWeight: 578.80834

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC(=O)CCC(=O)SC1=NN=C(N1C2=CC=CC=C2)C3=CC=NC=C3

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(=O)CCC(=O)SC1=NN=C(N1C2=CC=CC=C2)C3=CC=NC=C3

InChI

InChI=1S/C33H46N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27-40-30(38)21-22-31(39)41-33-36-35-32(28-23-25-34-26-24-28)37(33)29-19-16-15-17-20-29/h15-17,19-20,23-26H,2-14,18,21-22,27H2,1H3